MMsINC Database Search


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MMsINC code: MMs00278286

Type: Ionized
Formula: C₁₁H₁₀NO₅-

SMILES:

O1c2c(OCC1CNC(=O)C(=O)[O-])cccc2

InChI:

InChI=1/C11H11NO5/c13-10(11(14)15)12-5-7-6-16-8-3-1-2-4-9(8)17-7/h1-4,7H,5-6H2,(H,12,13)(H,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4945 kcal/mol

Physical Properties
Molecular Weight: 236.203 g/mol	logS: -2.06334	SlogP: -1.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0805545	Sterimol/B1: 3.07797	Sterimol/B2: 3.52119	Sterimol/B3: 3.96405
Sterimol/B4: 4.8432	Sterimol/L: 14.0016

Surface and Volume Properties
Accessible surface: 437.008	Positive charged surface: 248.296	Negative charged surface: 188.712	Volume: 203.875
Hydrophobic surface: 268.296	Hydrophilic surface: 168.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00278285
ASINEX-ZINC02810485